(5E)-4-[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyanilino]-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylic acid

C34H40ClN5O6 — CID 68670549

About (5E)-4-[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyanilino]-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylic acid

(5E)-4-[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyanilino]-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylic acid (PubChem CID 68670549) has the molecular formula C34H40ClN5O6 and a molecular weight of 650.18 g/mol. Its IUPAC name is (5E)-4-[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyanilino]-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylic acid.

Molecular Properties

• Compound Name: (5E)-4-[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyanilino]-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylic acid
• PubChem CID: 68670549
• Molecular Formula: C34H40ClN5O6
• Molecular Weight: 650.18 g/mol
• Exact Mass: 649.27
• IUPAC Name: (5E)-4-[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyanilino]-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylic acid
• SMILES: COc1ccc(CN2CCC/C(C(=O)O)=C\c3c(Nc4ccc(OC5CCN(C(=O)OC(C)(C)C)CC5)c(Cl)c4)ncnc32)cc1
• InChI: InChI=1S/C34H40ClN5O6/c1-34(2,3)46-33(43)39-16-13-26(14-17-39)45-29-12-9-24(19-28(29)35)38-30-27-18-23(32(41)42)6-5-15-40(31(27)37-21-36-30)20-22-7-10-25(44-4)11-8-22/h7-12,18-19,21,26H,5-6,13-17,20H2,1-4H3,(H,41,42)(H,36,37,38)/b23-18+
• InChIKey: CJXFLSSJQOWLMQ-PTGBLXJZSA-N
• XLogP: 6.93
• TPSA: 126.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.18
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5E)-4-[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyanilino]-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylic acid?

The IUPAC name of (5E)-4-[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyanilino]-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylic acid (CID 68670549) is (5E)-4-[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyanilino]-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylic acid.

What is the SMILES notation for (5E)-4-[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyanilino]-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylic acid?

The canonical SMILES for (5E)-4-[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyanilino]-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylic acid is COc1ccc(CN2CCC/C(C(=O)O)=C\c3c(Nc4ccc(OC5CCN(C(=O)OC(C)(C)C)CC5)c(Cl)c4)ncnc32)cc1.

What is the InChIKey of (5E)-4-[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyanilino]-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylic acid?

The InChIKey is CJXFLSSJQOWLMQ-PTGBLXJZSA-N. The full InChI is InChI=1S/C34H40ClN5O6/c1-34(2,3)46-33(43)39-16-13-26(14-17-39)45-29-12-9-24(19-28(29)35)38-30-27-18-23(32(41)42)6-5-15-40(31(27)37-21-36-30)20-22-7-10-25(44-4)11-8-22/h7-12,18-19,21,26H,5-6,13-17,20H2,1-4H3,(H,41,42)(H,36,37,38)/b23-18+.

What are the key properties of (5E)-4-[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyanilino]-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylic acid?

(5E)-4-[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyanilino]-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylic acid has a molecular weight of 650.18 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-[3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyanilino]-10-[(4-methoxyphenyl)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azocine-6-carboxylic acid is sourced from PubChem (CID 68670549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).